1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol

C36H46O10 — CID 164786169

About 1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol

1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol (PubChem CID 164786169) has the molecular formula C36H46O10 and a molecular weight of 638.75 g/mol. Its IUPAC name is 1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol
• PubChem CID: 164786169
• Molecular Formula: C36H46O10
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.31
• IUPAC Name: 1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol
• SMILES: C=CCOCC(O)COC(COc1ccccc1)COc1cccc(OCC(COc2ccccc2)OCC(O)COCC=C)c1
• InChI: InChI=1S/C36H46O10/c1-3-18-39-21-29(37)23-41-35(25-43-31-12-7-5-8-13-31)27-45-33-16-11-17-34(20-33)46-28-36(26-44-32-14-9-6-10-15-32)42-24-30(38)22-40-19-4-2/h3-17,20,29-30,35-38H,1-2,18-19,21-28H2
• InChIKey: RZVJBJYGSXIXMB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol?

The IUPAC name of 1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol (CID 164786169) is 1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol.

What is the SMILES notation for 1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol?

The canonical SMILES for 1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)COC(COc1ccccc1)COc1cccc(OCC(COc2ccccc2)OCC(O)COCC=C)c1.

What is the InChIKey of 1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol?

The InChIKey is RZVJBJYGSXIXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O10/c1-3-18-39-21-29(37)23-41-35(25-43-31-12-7-5-8-13-31)27-45-33-16-11-17-34(20-33)46-28-36(26-44-32-14-9-6-10-15-32)42-24-30(38)22-40-19-4-2/h3-17,20,29-30,35-38H,1-2,18-19,21-28H2.

What are the key properties of 1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol?

1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol has a molecular weight of 638.75 g/mol, XLogP of 4.50, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 164786169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).